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OsCl2

Alexandria ALEX

Alex-ID: agm005481925 · Space group: I4/mcm (#140)

Basic Information

Formula
OsCl2
Alex-ID
agm005481925
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
106.95
ų
Cell a
5.1849
Å
Cell b
5.1849
Å
Cell c
5.1849
Å
α angle
107.63
°
β angle
107.63
°
γ angle
113.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsCl2
Os
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
1.0692
eV/atom
Formation energy
0.3525
eV/atom
Corrected total energy
-25.3600
eV
Raw total energy
-25.3600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.8039
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_65_spg140

Decomposition

OsCl4 Os

Computed at

2023-03-19 08:17:46.195716

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005481925).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005481925
data_agm005481925
_cell_length_a     5.18485
_cell_length_b     5.18485
_cell_length_c     5.18485
_cell_angle_alpha  107.62553
_cell_angle_beta   107.62553
_cell_angle_gamma  113.22924
_cell_volume       106.94847
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Os1 Os 0.75000 0.75000 0.00000 1.00000
  Os2 Os 0.25000 0.25000 0.00000 1.00000
  Cl1 Cl 0.20628 0.29372 0.50000 1.00000
  Cl2 Cl 0.79372 0.70628 0.50000 1.00000
  Cl3 Cl 0.70628 0.20628 0.91255 1.00000
  Cl4 Cl 0.29372 0.79372 0.08745 1.00000
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